GENERAL INFO

Title: 000184903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1498.02570436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 -0.5600 1.0938 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5444 -161.8071 -153.6300 8.3749 -3.4098 8.7998

JOB |

Energies

Energy Value Units
SCF Done: -1498.02569512 Eh
Zero-point correction 0.372318 Eh
Thermal correction to Energy 0.394556 Eh
Thermal correction to Enthalpy 0.395500 Eh
Thermal correction to Gibbs Free Energy 0.318691 Eh
Sum of electronic and zero-point Energies -1497.653377 Eh
Sum of electronic and thermal Energies -1497.631139 Eh
Sum of electronic and thermal Enthalpies -1497.630195 Eh
Sum of electronic and thermal Free Energies -1497.707004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7242 1.0463 1.1493 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4852 -166.5582 -153.6132 -0.6763 1.6460 9.0993

Report data Creative Commons License
This HTML file Creative Commons License